(19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate

C27H23N3O5 — CID 25177843

IUPAC(19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate
SMILESCC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC[n+]4ccccc4)ccc3nc2-1
InChIInChI=1S/C27H23N3O5/c1-2-27(33)21-14-23-24-18(15-30(23)25(31)20(21)16-35-26(27)32)12-17-13-19(6-7-22(17)28-24)34-11-10-29-8-4-3-5-9-29/h3-9,12-14H,2,10-11,15-16H2,1H3/t27-/m0/s1
InChIKeyHBCLHSFHRHOTAT-MHZLTWQESA-N
MW469.50 g/mol
LogP1.81
Rot. Bonds5

About (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate

(19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate (PubChem CID 25177843) has the molecular formula C27H23N3O5 and a molecular weight of 469.50 g/mol. Its IUPAC name is (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate.

Molecular Properties

Compound Name(19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate
PubChem CID25177843
Molecular FormulaC27H23N3O5
Molecular Weight469.50 g/mol
Exact Mass469.16
IUPAC Name(19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate
SMILESCC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC[n+]4ccccc4)ccc3nc2-1
InChIInChI=1S/C27H23N3O5/c1-2-27(33)21-14-23-24-18(15-30(23)25(31)20(21)16-35-26(27)32)12-17-13-19(6-7-22(17)28-24)34-11-10-29-8-4-3-5-9-29/h3-9,12-14H,2,10-11,15-16H2,1H3/t27-/m0/s1
InChIKeyHBCLHSFHRHOTAT-MHZLTWQESA-N
XLogP1.81
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate with MolForge

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Related Compounds

sodium (19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-olate
CID 23662404
[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] hydrogen carbonate
CID 170426266
(19S)-19-ethyl-19-hydroxy-7-[4-(4-pentylpiperazin-1-yl)butoxy]-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 167253334
2-[[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl]oxymethyl]prop-2-enoic acid
CID 178152601
[(19S)-19-benzoyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] benzoate
CID 11284544
(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl) trifluoromethanesulfonate
CID 14680462
(19S)-19-ethyl-19-hydroxy-7-(2-oxo-2-pyrrolidin-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 162645726
N-[2-[(19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethyl]-1H-pyrrole-2-carboxamide
CID 10051700
7,19-diethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione;hydrochloride
CID 174832043
(19S)-19-cyclopropyl-19-ethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 145418842
(19R)-19-ethyl-19-(hydroxymethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 72941830
19-ethyl-7-hydroxy-19-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
CID 143485013

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate?
The IUPAC name of (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate (CID 25177843) is (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate.
What is the SMILES notation for (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate?
The canonical SMILES for (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate is CC[C@@]1([O-])C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCC[n+]4ccccc4)ccc3nc2-1.
What is the InChIKey of (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate?
The InChIKey is HBCLHSFHRHOTAT-MHZLTWQESA-N. The full InChI is InChI=1S/C27H23N3O5/c1-2-27(33)21-14-23-24-18(15-30(23)25(31)20(21)16-35-26(27)32)12-17-13-19(6-7-22(17)28-24)34-11-10-29-8-4-3-5-9-29/h3-9,12-14H,2,10-11,15-16H2,1H3/t27-/m0/s1.
What are the key properties of (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate?
(19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate has a molecular weight of 469.50 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-ethyl-14,18-dioxo-7-(2-pyridin-1-ium-1-ylethoxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-olate is sourced from PubChem (CID 25177843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).